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Information card for entry 4037501
Preview
| Coordinates | 4037501.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H36 B2 Cl6 F20 N4 O2 |
|---|---|
| Calculated formula | C58 H36 B2 Cl6 F20 N4 O2 |
| SMILES | [N]1([B](c2c(F)c(F)c(c(F)c2F)F)(Oc2c(C=1)ccc1c2ccc2C=[N]([B](c3c(c(F)c(F)c(F)c3F)F)(Oc12)c1c(F)c(F)c(F)c(F)c1F)c1ccc(cc1)N(CC)CC)c1c(F)c(F)c(F)c(F)c1F)c1ccc(cc1)N(CC)CC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Highly Fluorescent Red-Light Emitting Bis(boranils) Based on Naphthalene Backbone. |
| Authors of publication | Urban, Mateusz; Durka, Krzysztof; Jankowski, Piotr; Serwatowski, Janusz; Luliński, Sergiusz |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 15 |
| Pages of publication | 8234 - 8241 |
| a | 10.8339 ± 0.001 Å |
| b | 11.6677 ± 0.001 Å |
| c | 12.8335 ± 0.0007 Å |
| α | 68.481 ± 0.007° |
| β | 87.828 ± 0.006° |
| γ | 76.034 ± 0.008° |
| Cell volume | 1462.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1076 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1761 |
| Weighted residual factors for all reflections included in the refinement | 0.2142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037501.cif |
| 236256 | 2019-11-24 | cif/ Adding structures of 4037500, 4037501 via cif-deposit CGI script. |
4037501.cif |
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Users of the data should acknowledge the original authors of the
structural data.